[(1R,6R)-7-bicyclo[4.1.0]heptanyl]-[(3R)-3-(3,5-dimethoxyanilino)piperidin-1-yl]methanone

C21H30N2O3 — CID 100908584

IUPAC[(1R,6R)-7-bicyclo[4.1.0]heptanyl]-[(3R)-3-(3,5-dimethoxyanilino)piperidin-1-yl]methanone
SMILESCOc1cc(N[C@@H]2CCCN(C(=O)C3[C@@H]4CCCC[C@@H]34)C2)cc(OC)c1
InChIInChI=1S/C21H30N2O3/c1-25-16-10-15(11-17(12-16)26-2)22-14-6-5-9-23(13-14)21(24)20-18-7-3-4-8-19(18)20/h10-12,14,18-20,22H,3-9,13H2,1-2H3/t14-,18-,19-/m1/s1
InChIKeySFHBWHQKOLEJHH-NIKGAXFTSA-N
MW358.48 g/mol
LogP3.54
Rot. Bonds5

About [(1R,6R)-7-bicyclo[4.1.0]heptanyl]-[(3R)-3-(3,5-dimethoxyanilino)piperidin-1-yl]methanone

[(1R,6R)-7-bicyclo[4.1.0]heptanyl]-[(3R)-3-(3,5-dimethoxyanilino)piperidin-1-yl]methanone (PubChem CID 100908584) has the molecular formula C21H30N2O3 and a molecular weight of 358.48 g/mol. Its IUPAC name is [(1R,6R)-7-bicyclo[4.1.0]heptanyl]-[(3R)-3-(3,5-dimethoxyanilino)piperidin-1-yl]methanone.

Molecular Properties

Compound Name[(1R,6R)-7-bicyclo[4.1.0]heptanyl]-[(3R)-3-(3,5-dimethoxyanilino)piperidin-1-yl]methanone
PubChem CID100908584
Molecular FormulaC21H30N2O3
Molecular Weight358.48 g/mol
Exact Mass358.23
IUPAC Name[(1R,6R)-7-bicyclo[4.1.0]heptanyl]-[(3R)-3-(3,5-dimethoxyanilino)piperidin-1-yl]methanone
SMILESCOc1cc(N[C@@H]2CCCN(C(=O)C3[C@@H]4CCCC[C@@H]34)C2)cc(OC)c1
InChIInChI=1S/C21H30N2O3/c1-25-16-10-15(11-17(12-16)26-2)22-14-6-5-9-23(13-14)21(24)20-18-7-3-4-8-19(18)20/h10-12,14,18-20,22H,3-9,13H2,1-2H3/t14-,18-,19-/m1/s1
InChIKeySFHBWHQKOLEJHH-NIKGAXFTSA-N
XLogP3.54
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.48
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [(1R,6R)-7-bicyclo[4.1.0]heptanyl]-[(3R)-3-(3,5-dimethoxyanilino)piperidin-1-yl]methanone with MolForge

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Related Compounds

3-[3-(3,5-dimethoxyanilino)piperidin-1-yl]-2,2-dimethyl-3-oxopropanenitrile
CID 71848941
3-amino-1-[3-(3,5-dimethoxyanilino)piperidin-1-yl]butan-1-one
CID 120873076
[(3R)-3-(3,5-dimethoxyanilino)piperidin-1-yl]-(1,2,5-thiadiazol-3-yl)methanone
CID 124595299
3-(3,5-dimethoxyanilino)-N-(2-methoxyphenyl)piperidine-1-carboxamide
CID 71849001
[(3S)-3-(3,5-dimethoxyanilino)piperidin-1-yl]-(1,2-oxazol-3-yl)methanone
CID 124568909
(3R)-N-(2-chlorophenyl)-3-(3,5-dimethoxyanilino)piperidine-1-carboxamide
CID 96542823
(2-chloro-4-nitrophenyl)-[(3S)-3-(3,5-dimethoxyanilino)piperidin-1-yl]methanone
CID 96999797
5-chloro-6-[3-(3,5-dimethoxyanilino)piperidin-1-yl]pyridine-3-carboxamide
CID 133362411
5-[[3-(3,5-dimethoxyanilino)piperidin-1-yl]methyl]-1,3-thiazol-2-amine
CID 120901310
cyclopentyl-[3-(3,4-dimethylanilino)piperidin-1-yl]methanone
CID 24792136
trans-(1R,2R)-2-[4-(3,5-dimethoxyanilino)piperidine-1-carbonyl]cyclopropane-1-carboxylic acid
CID 146134663
[(1R,6R)-7-bicyclo[4.1.0]heptanyl]-[(3R)-3-[(2-methylphenoxy)methyl]piperidin-1-yl]methanone
CID 124809448

Frequently Asked Questions

What is the IUPAC name of [(1R,6R)-7-bicyclo[4.1.0]heptanyl]-[(3R)-3-(3,5-dimethoxyanilino)piperidin-1-yl]methanone?
The IUPAC name of [(1R,6R)-7-bicyclo[4.1.0]heptanyl]-[(3R)-3-(3,5-dimethoxyanilino)piperidin-1-yl]methanone (CID 100908584) is [(1R,6R)-7-bicyclo[4.1.0]heptanyl]-[(3R)-3-(3,5-dimethoxyanilino)piperidin-1-yl]methanone.
What is the SMILES notation for [(1R,6R)-7-bicyclo[4.1.0]heptanyl]-[(3R)-3-(3,5-dimethoxyanilino)piperidin-1-yl]methanone?
The canonical SMILES for [(1R,6R)-7-bicyclo[4.1.0]heptanyl]-[(3R)-3-(3,5-dimethoxyanilino)piperidin-1-yl]methanone is COc1cc(N[C@@H]2CCCN(C(=O)C3[C@@H]4CCCC[C@@H]34)C2)cc(OC)c1.
What is the InChIKey of [(1R,6R)-7-bicyclo[4.1.0]heptanyl]-[(3R)-3-(3,5-dimethoxyanilino)piperidin-1-yl]methanone?
The InChIKey is SFHBWHQKOLEJHH-NIKGAXFTSA-N. The full InChI is InChI=1S/C21H30N2O3/c1-25-16-10-15(11-17(12-16)26-2)22-14-6-5-9-23(13-14)21(24)20-18-7-3-4-8-19(18)20/h10-12,14,18-20,22H,3-9,13H2,1-2H3/t14-,18-,19-/m1/s1.
What are the key properties of [(1R,6R)-7-bicyclo[4.1.0]heptanyl]-[(3R)-3-(3,5-dimethoxyanilino)piperidin-1-yl]methanone?
[(1R,6R)-7-bicyclo[4.1.0]heptanyl]-[(3R)-3-(3,5-dimethoxyanilino)piperidin-1-yl]methanone has a molecular weight of 358.48 g/mol, XLogP of 3.54, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,6R)-7-bicyclo[4.1.0]heptanyl]-[(3R)-3-(3,5-dimethoxyanilino)piperidin-1-yl]methanone is sourced from PubChem (CID 100908584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).